BaNiO$_{3}$ Structure: ABC3_hP10_194_c_a_h-001
| Prototype | BaNiO$_{3}$ |
| AFLOW prototype label | ABC3_hP10_194_c_a_h-001 |
| ICSD | 30661 |
| Pearson symbol | hP10 |
| Space group number | 194 |
| Space group symbol | $P6_3/mmc$ |
| AFLOW prototype command |
aflow --proto=ABC3_hP10_194_c_a_h-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}$ |
Other compounds with this structure
BaMnO$_{3}$, BaTiS$_{3}$, CeCrO$_{3}$, CeTiGe$_{3}$, CeTiO$_{3}$, CeVO$_{3}$, CsCuCl$_{3}$, CsMnBr$_{3}$, CsVIr$_{3}$, LaCrO$_{3}$, LaTiGe$_{3}$, LaTiO$_{3}$, LaVO$_{3}$, NdCrO$_{3}$, NdVO$_{3}$, PrCrO$_{3}$, PrTiGe$_{3}$, PrTiO$_{3}$, PrVO$_{3}$, RbCoCl$_{3}$, RbCuCl$_{3}$, SmCrO$_{3}$, TlCoCl$_{3}$
- This structure has the same AFLOW label, ABC3_hP10_194_c_a_h, as the high-temperature GdBO$_{3}$ structure, but the $c/a$ ration of GdBO$_{3}$ is more than twice that of BaNiO$_{3}$, so we treat them as different structures. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files. - Note that the ICSD entry for this structure places the barium atom on the (2d) site rather than the (2c) site as given by (Lander, 1951). This results in a rather profound difference in the structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Ni I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2a) | Ni I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2c) | Ba I |
| $\mathbf{B_{4}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (2c) | Ba I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+2 x_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{3} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (6h) | O I |
| $\mathbf{B_{6}}$ | = | $- 2 x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{3} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (6h) | O I |
| $\mathbf{B_{7}}$ | = | $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- \sqrt{3}a x_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (6h) | O I |
| $\mathbf{B_{8}}$ | = | $- x_{3} \, \mathbf{a}_{1}- 2 x_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{3} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (6h) | O I |
| $\mathbf{B_{9}}$ | = | $2 x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{3} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (6h) | O I |
| $\mathbf{B_{10}}$ | = | $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\sqrt{3}a x_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (6h) | O I |
References
- J. J. Lander, The crystal structures of NiO.3BaO, NiO.BaO, BaNiO$_{3}$ and intermediate phases with composition near Ba$_{2}$Ni$_{2}$O$_{5}$; with a note on NiO, Acta Cryst. 4, 148–156 (1951), doi:10.1107/S0365110X51000441.
Found in
- T. Negas and R. S. Roth, Phase equilibria and structural relations in the system BaMnO$_{3-x}$, J. Solid State Chem. 3, 323–329 (1971), doi:10.1016/0022-4596(71)90068-5.
Prototype Generator
aflow --proto=ABC3_hP10_194_c_a_h --params=$a,c/a,x_{3}$